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PUBCHEM-ZINC03925964

 MMsINC code: MMs03084725
Type: Neutral
Formula: C21H30O2S2
SMILES:   S(SCC)CC12C3C(C4CCC(=O)C4(CC3)C)CCC1=CC(=O)CC2
InChI:   InChI=1/C21H30O2S2/c1-3-24-25-13-21-11-8-15(22)12-14(21)4-5-16-17-6-7-19(23)20(17,2)10-9-18(16)21/h12,16-18H,3-11,13H2,1-2H3/t16-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.601 g/mol  logS: -5.51359  SlogP: 5.4688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232029  Sterimol/B1: 2.56495  Sterimol/B2: 2.87774  Sterimol/B3: 5.31393
  Sterimol/B4: 8.83252  Sterimol/L: 14.3842 
 
 Surface and Volume Properties
  Accessible surface: 564.658  Positive charged surface: 359.307  Negative charged surface: 205.351  Volume: 361.625
  Hydrophobic surface: 401.133  Hydrophilic surface: 163.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.